REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3os8_1_C DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDXX XXXXXXSMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTRHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PSYDLLLEML DA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.639 174.600 0.065 0.000 1.055 305 S CA 0.000 58.273 58.200 0.122 0.000 1.107 305 S CB 0.000 63.229 63.200 0.048 0.000 0.593 306 L N 2.504 123.755 121.223 0.047 0.000 2.051 306 L HA 0.279 4.619 4.340 0.001 0.000 0.214 306 L C 3.012 179.899 176.870 0.028 0.000 1.076 306 L CA 3.126 57.983 54.840 0.029 0.000 0.758 306 L CB -2.463 39.610 42.059 0.023 0.000 0.890 306 L HN 0.831 nan 8.230 nan 0.000 0.433 307 A N -0.823 122.025 122.820 0.048 0.000 1.978 307 A HA -0.056 4.264 4.320 0.001 0.000 0.220 307 A C 2.302 179.886 177.584 0.001 0.000 1.170 307 A CA 1.663 53.714 52.037 0.024 0.000 0.636 307 A CB -0.593 18.428 19.000 0.035 0.000 0.810 307 A HN 0.712 nan 8.150 nan 0.000 0.448 308 L N 0.318 121.553 121.223 0.019 0.000 2.465 308 L HA -0.070 4.270 4.340 0.001 0.000 0.224 308 L C 2.481 179.347 176.870 -0.008 0.000 1.145 308 L CA 1.204 56.042 54.840 -0.002 0.000 0.834 308 L CB -0.277 41.796 42.059 0.023 0.000 0.944 308 L HN 0.597 nan 8.230 nan 0.000 0.451 309 S N -1.023 114.675 115.700 -0.003 0.000 2.517 309 S HA 0.158 4.628 4.470 0.001 0.000 0.214 309 S C 0.812 175.400 174.600 -0.021 0.000 0.991 309 S CA -0.433 57.761 58.200 -0.010 0.000 0.906 309 S CB -0.173 63.025 63.200 -0.003 0.000 0.789 309 S HN 0.187 nan 8.310 nan 0.000 0.513 310 L N 3.438 124.647 121.223 -0.024 0.000 2.485 310 L HA 0.201 4.542 4.340 0.001 0.000 0.275 310 L C 1.191 178.030 176.870 -0.053 0.000 1.207 310 L CA -0.166 54.654 54.840 -0.033 0.000 0.855 310 L CB 0.323 42.363 42.059 -0.031 0.000 1.114 310 L HN 0.359 nan 8.230 nan 0.000 0.485 311 T N -0.558 113.957 114.554 -0.065 0.000 2.816 311 T HA 0.356 4.707 4.350 0.001 0.000 0.282 311 T C 1.190 175.814 174.700 -0.127 0.000 0.993 311 T CA -0.229 61.806 62.100 -0.107 0.000 0.994 311 T CB 1.443 70.240 68.868 -0.118 0.000 1.025 311 T HN 0.633 nan 8.240 nan 0.000 0.529 312 A N 0.765 123.455 122.820 -0.217 0.000 1.908 312 A HA -0.116 4.204 4.320 0.001 0.000 0.218 312 A C 1.999 179.520 177.584 -0.104 0.000 1.181 312 A CA 1.914 53.834 52.037 -0.194 0.000 0.627 312 A CB -1.110 17.658 19.000 -0.388 0.000 0.818 312 A HN 0.894 nan 8.150 nan 0.000 0.445 313 D N -0.564 119.763 120.400 -0.123 0.000 2.117 313 D HA -0.123 4.518 4.640 0.001 0.000 0.198 313 D C 2.228 178.517 176.300 -0.018 0.000 0.982 313 D CA 1.432 55.418 54.000 -0.023 0.000 0.828 313 D CB -0.470 40.326 40.800 -0.006 0.000 0.967 313 D HN 0.627 nan 8.370 nan 0.000 0.464 314 Q N -0.398 119.381 119.800 -0.035 0.000 2.124 314 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 314 Q C 2.094 178.083 176.000 -0.019 0.000 0.977 314 Q CA 1.085 56.875 55.803 -0.022 0.000 0.850 314 Q CB -0.134 28.588 28.738 -0.027 0.000 0.901 314 Q HN 0.195 nan 8.270 nan 0.000 0.429 315 M N 0.097 119.679 119.600 -0.029 0.000 2.086 315 M HA -0.145 4.335 4.480 0.001 0.000 0.261 315 M C 1.910 178.201 176.300 -0.015 0.000 1.067 315 M CA 1.462 56.745 55.300 -0.027 0.000 1.116 315 M CB -0.211 32.367 32.600 -0.037 0.000 1.348 315 M HN -0.002 nan 8.290 nan 0.000 0.407 316 V N -0.526 119.383 119.914 -0.007 0.000 2.295 316 V HA -0.258 3.863 4.120 0.001 0.000 0.246 316 V C 2.548 178.649 176.094 0.012 0.000 1.049 316 V CA 2.080 64.382 62.300 0.003 0.000 1.024 316 V CB -1.299 30.534 31.823 0.018 0.000 0.648 316 V HN 0.731 nan 8.190 nan 0.000 0.447 317 S N 0.186 115.894 115.700 0.013 0.000 2.365 317 S HA -0.261 4.209 4.470 0.001 0.000 0.225 317 S C 2.144 176.757 174.600 0.021 0.000 1.039 317 S CA 2.011 60.222 58.200 0.019 0.000 1.033 317 S CB -0.457 62.752 63.200 0.015 0.000 0.887 317 S HN 0.625 nan 8.310 nan 0.000 0.447 318 A N 1.422 124.249 122.820 0.012 0.000 1.908 318 A HA 0.015 4.336 4.320 0.001 0.000 0.218 318 A C 2.333 179.932 177.584 0.024 0.000 1.181 318 A CA 1.664 53.707 52.037 0.011 0.000 0.627 318 A CB -0.857 18.139 19.000 -0.006 0.000 0.818 318 A HN 0.604 nan 8.150 nan 0.000 0.445 319 L N -0.858 120.380 121.223 0.024 0.000 2.056 319 L HA -0.138 4.202 4.340 0.001 0.000 0.207 319 L C 2.577 179.500 176.870 0.088 0.000 1.078 319 L CA 0.944 55.819 54.840 0.059 0.000 0.749 319 L CB -0.555 41.523 42.059 0.031 0.000 0.901 319 L HN 0.373 nan 8.230 nan 0.000 0.433 320 L N -0.388 120.869 121.223 0.056 0.000 2.046 320 L HA -0.235 4.105 4.340 0.001 0.000 0.208 320 L C 2.132 179.048 176.870 0.077 0.000 1.077 320 L CA 1.085 55.962 54.840 0.061 0.000 0.747 320 L CB -0.609 41.479 42.059 0.048 0.000 0.896 320 L HN 0.265 nan 8.230 nan 0.000 0.432 321 D N 0.148 120.590 120.400 0.069 0.000 2.218 321 D HA -0.122 4.518 4.640 0.001 0.000 0.204 321 D C 2.041 178.399 176.300 0.098 0.000 0.976 321 D CA 1.331 55.373 54.000 0.070 0.000 0.853 321 D CB 0.069 40.900 40.800 0.052 0.000 0.939 321 D HN 0.317 nan 8.370 nan 0.000 0.481 322 A N 0.391 123.291 122.820 0.134 0.000 2.218 322 A HA -0.022 4.298 4.320 0.001 0.000 0.209 322 A C 0.909 178.687 177.584 0.324 0.000 1.168 322 A CA 0.040 52.204 52.037 0.211 0.000 0.804 322 A CB 0.047 19.154 19.000 0.179 0.000 0.834 322 A HN -0.080 nan 8.150 nan 0.000 0.482 323 E N 1.674 121.999 120.200 0.208 0.000 2.529 323 E HA 0.112 4.463 4.350 0.001 0.000 0.259 323 E C -2.201 174.444 176.600 0.075 0.000 0.966 323 E CA -1.030 55.431 56.400 0.103 0.000 0.937 323 E CB 0.256 29.999 29.700 0.071 0.000 0.923 323 E HN 0.309 nan 8.360 nan 0.000 0.468 324 P HA 0.215 nan 4.420 nan 0.000 0.274 324 P C -2.341 174.909 177.300 -0.084 0.000 1.246 324 P CA -1.104 61.979 63.100 -0.029 0.000 0.795 324 P CB -0.275 31.390 31.700 -0.059 0.000 1.006 325 P HA 0.321 nan 4.420 nan 0.000 0.276 325 P C -0.451 176.779 177.300 -0.117 0.000 1.261 325 P CA -0.315 62.710 63.100 -0.125 0.000 0.800 325 P CB 0.721 32.333 31.700 -0.147 0.000 1.066 326 I N 1.115 121.658 120.570 -0.046 0.000 2.337 326 I HA 0.162 4.332 4.170 0.001 0.000 0.291 326 I C 0.668 176.770 176.117 -0.026 0.000 1.046 326 I CA -0.455 60.816 61.300 -0.048 0.000 1.324 326 I CB 0.114 38.080 38.000 -0.057 0.000 1.409 326 I HN 0.059 nan 8.210 nan 0.000 0.494 327 L N 6.342 127.552 121.223 -0.020 0.000 2.421 327 L HA 0.346 4.687 4.340 0.001 0.000 0.263 327 L C -0.622 176.278 176.870 0.051 0.000 1.122 327 L CA -0.675 54.207 54.840 0.070 0.000 0.804 327 L CB 0.481 42.591 42.059 0.084 0.000 1.150 327 L HN 0.375 nan 8.230 nan 0.000 0.457 328 Y N 0.112 120.428 120.300 0.026 0.000 2.352 328 Y HA 0.137 4.687 4.550 0.001 0.000 0.326 328 Y C 0.748 176.669 175.900 0.035 0.000 1.166 328 Y CA -0.089 58.027 58.100 0.027 0.000 1.182 328 Y CB 1.779 40.251 38.460 0.020 0.000 1.216 328 Y HN 0.490 nan 8.280 nan 0.000 0.474 329 S N 2.759 118.547 115.700 0.146 0.000 2.516 329 S HA 0.043 4.514 4.470 0.001 0.000 0.282 329 S C -0.086 174.584 174.600 0.116 0.000 1.286 329 S CA -0.814 57.448 58.200 0.104 0.000 1.066 329 S CB -0.198 63.039 63.200 0.062 0.000 0.884 329 S HN 0.661 nan 8.310 nan 0.000 0.491 330 E N 3.711 123.964 120.200 0.087 0.000 1.892 330 E HA 0.417 4.768 4.350 0.001 0.000 0.271 330 E C 0.201 176.827 176.600 0.045 0.000 1.146 330 E CA -0.407 56.034 56.400 0.067 0.000 1.096 330 E CB -0.705 29.029 29.700 0.056 0.000 1.155 330 E HN 0.979 nan 8.360 nan 0.000 0.458 331 Y N -0.613 119.715 120.300 0.045 0.000 4.171 331 Y HA 0.003 4.554 4.550 0.001 0.000 0.341 331 Y C 0.612 176.528 175.900 0.027 0.000 0.828 331 Y CA 0.513 58.631 58.100 0.029 0.000 1.238 331 Y CB -2.121 36.351 38.460 0.019 0.000 0.770 331 Y HN 0.921 nan 8.280 nan 0.000 0.396 342 M N 2.453 122.030 119.600 -0.039 0.000 2.106 342 M HA 0.111 4.591 4.480 0.001 0.000 0.259 342 M C 1.987 178.250 176.300 -0.061 0.000 1.068 342 M CA 2.059 57.314 55.300 -0.075 0.000 1.100 342 M CB -0.765 31.797 32.600 -0.064 0.000 1.351 342 M HN 0.399 nan 8.290 nan 0.000 0.404 343 M N -0.500 119.093 119.600 -0.011 0.000 2.159 343 M HA -0.029 4.451 4.480 0.001 0.000 0.263 343 M C 2.286 178.587 176.300 0.003 0.000 1.063 343 M CA 1.674 56.982 55.300 0.014 0.000 1.110 343 M CB -2.200 30.421 32.600 0.034 0.000 1.374 343 M HN 0.509 nan 8.290 nan 0.000 0.411 344 G N 0.134 108.930 108.800 -0.007 0.000 2.418 344 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 344 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 344 G C 1.699 176.594 174.900 -0.009 0.000 1.158 344 G CA 0.489 45.586 45.100 -0.005 0.000 0.771 344 G HN 0.390 nan 8.290 nan 0.000 0.545 345 L N -0.207 120.997 121.223 -0.032 0.000 2.095 345 L HA 0.098 4.438 4.340 0.001 0.000 0.204 345 L C 2.931 179.779 176.870 -0.036 0.000 1.080 345 L CA 0.376 55.190 54.840 -0.042 0.000 0.759 345 L CB -0.431 41.577 42.059 -0.084 0.000 0.914 345 L HN 0.182 nan 8.230 nan 0.000 0.439 346 L N -0.600 120.588 121.223 -0.058 0.000 2.012 346 L HA -0.220 4.120 4.340 0.001 0.000 0.210 346 L C 2.647 179.551 176.870 0.056 0.000 1.073 346 L CA 1.606 56.443 54.840 -0.005 0.000 0.748 346 L CB -1.022 41.039 42.059 0.003 0.000 0.891 346 L HN 0.295 nan 8.230 nan 0.000 0.431 347 T N -0.574 114.007 114.554 0.046 0.000 2.652 347 T HA -0.234 4.116 4.350 0.001 0.000 0.267 347 T C 1.761 176.488 174.700 0.045 0.000 1.039 347 T CA 1.838 63.969 62.100 0.052 0.000 1.153 347 T CB -0.466 68.422 68.868 0.032 0.000 0.863 347 T HN 0.420 nan 8.240 nan 0.000 0.428 348 N N 0.726 119.447 118.700 0.035 0.000 2.104 348 N HA -0.130 4.610 4.740 0.001 0.000 0.190 348 N C 2.049 177.593 175.510 0.057 0.000 1.024 348 N CA 1.174 54.247 53.050 0.038 0.000 0.853 348 N CB -0.195 38.310 38.487 0.031 0.000 1.008 348 N HN 0.241 nan 8.380 nan 0.000 0.424 349 L N 1.356 122.619 121.223 0.066 0.000 2.044 349 L HA 0.084 4.424 4.340 0.001 0.000 0.205 349 L C 2.523 179.459 176.870 0.109 0.000 1.075 349 L CA 1.803 56.696 54.840 0.089 0.000 0.747 349 L CB -0.988 41.126 42.059 0.091 0.000 0.903 349 L HN 0.199 nan 8.230 nan 0.000 0.435 350 A N -0.699 122.194 122.820 0.121 0.000 1.908 350 A HA -0.238 4.083 4.320 0.001 0.000 0.218 350 A C 1.990 179.640 177.584 0.110 0.000 1.181 350 A CA 1.936 54.065 52.037 0.155 0.000 0.627 350 A CB -0.914 18.214 19.000 0.214 0.000 0.818 350 A HN 0.536 nan 8.150 nan 0.000 0.445 351 D N -0.514 119.927 120.400 0.068 0.000 2.123 351 D HA -0.146 4.494 4.640 0.001 0.000 0.196 351 D C 2.180 178.507 176.300 0.045 0.000 0.992 351 D CA 1.321 55.339 54.000 0.031 0.000 0.833 351 D CB -0.304 40.507 40.800 0.017 0.000 0.954 351 D HN 0.467 nan 8.370 nan 0.000 0.455 352 R N 0.359 120.904 120.500 0.075 0.000 2.115 352 R HA 0.004 4.344 4.340 0.001 0.000 0.226 352 R C 2.173 178.573 176.300 0.167 0.000 1.100 352 R CA 0.650 56.810 56.100 0.100 0.000 0.980 352 R CB 0.021 30.394 30.300 0.121 0.000 0.875 352 R HN 0.302 nan 8.270 nan 0.000 0.445 353 E N 0.574 120.876 120.200 0.171 0.000 2.150 353 E HA -0.180 4.170 4.350 0.001 0.000 0.193 353 E C 1.846 178.555 176.600 0.182 0.000 0.985 353 E CA 0.654 57.176 56.400 0.204 0.000 0.814 353 E CB -0.016 29.777 29.700 0.155 0.000 0.752 353 E HN 0.085 nan 8.360 nan 0.000 0.466 354 L N 0.870 122.168 121.223 0.126 0.000 2.042 354 L HA -0.199 4.141 4.340 0.001 0.000 0.210 354 L C 2.201 179.114 176.870 0.071 0.000 1.076 354 L CA 1.444 56.340 54.840 0.094 0.000 0.749 354 L CB -0.390 41.679 42.059 0.017 0.000 0.893 354 L HN -0.054 nan 8.230 nan 0.000 0.432 355 V N -0.540 119.386 119.914 0.019 0.000 2.332 355 V HA -0.343 3.777 4.120 0.001 0.000 0.248 355 V C 2.562 178.623 176.094 -0.054 0.000 1.055 355 V CA 2.076 64.341 62.300 -0.058 0.000 1.038 355 V CB -1.132 30.599 31.823 -0.153 0.000 0.651 355 V HN 0.560 nan 8.190 nan 0.000 0.450 356 H N -1.111 118.007 119.070 0.080 0.000 2.389 356 H HA -0.056 4.500 4.556 0.000 0.000 0.299 356 H C 2.240 177.658 175.328 0.150 0.000 1.081 356 H CA 1.888 57.995 56.048 0.100 0.000 1.345 356 H CB -0.113 29.697 29.762 0.081 0.000 1.393 356 H HN 0.378 nan 8.280 nan 0.000 0.520 357 M N 0.307 120.063 119.600 0.260 0.000 2.086 357 M HA -0.159 4.321 4.480 0.001 0.000 0.261 357 M C 1.965 178.452 176.300 0.312 0.000 1.067 357 M CA 1.357 56.837 55.300 0.299 0.000 1.116 357 M CB -0.060 32.678 32.600 0.230 0.000 1.348 357 M HN 0.061 nan 8.290 nan 0.000 0.407 358 I N 1.460 122.135 120.570 0.174 0.000 2.151 358 I HA -0.355 3.815 4.170 0.001 0.000 0.243 358 I C 2.120 178.288 176.117 0.084 0.000 1.080 358 I CA 1.564 62.926 61.300 0.103 0.000 1.339 358 I CB -0.929 37.109 38.000 0.063 0.000 1.039 358 I HN 0.401 nan 8.210 nan 0.000 0.409 359 N N -1.112 117.656 118.700 0.113 0.000 2.270 359 N HA -0.214 4.527 4.740 0.001 0.000 0.181 359 N C 1.744 177.326 175.510 0.120 0.000 1.016 359 N CA 1.121 54.231 53.050 0.099 0.000 0.870 359 N CB -0.365 38.182 38.487 0.100 0.000 0.979 359 N HN 0.522 nan 8.380 nan 0.000 0.431 360 W N 2.542 123.846 121.300 0.006 0.000 2.355 360 W HA -0.101 4.560 4.660 0.000 0.000 0.309 360 W C 2.362 178.814 176.519 -0.111 0.000 1.206 360 W CA 2.115 59.443 57.345 -0.030 0.000 1.284 360 W CB -0.509 28.937 29.460 -0.023 0.000 1.145 360 W HN 0.023 nan 8.180 nan 0.000 0.502 361 A N 0.846 123.386 122.820 -0.467 0.000 1.908 361 A HA -0.256 4.064 4.320 0.001 0.000 0.218 361 A C 1.916 179.025 177.584 -0.792 0.000 1.181 361 A CA 2.249 53.631 52.037 -1.092 0.000 0.627 361 A CB -0.890 17.582 19.000 -0.880 0.000 0.818 361 A HN 0.398 nan 8.150 nan 0.000 0.445 362 K N -0.745 119.496 120.400 -0.264 0.000 2.442 362 K HA -0.051 4.270 4.320 0.001 0.000 0.198 362 K C 1.814 178.384 176.600 -0.050 0.000 1.044 362 K CA 1.026 57.325 56.287 0.021 0.000 0.948 362 K CB -0.069 32.472 32.500 0.068 0.000 0.762 362 K HN 0.436 nan 8.250 nan 0.000 0.472 363 R N -0.012 120.369 120.500 -0.199 0.000 2.312 363 R HA 0.115 4.455 4.340 0.001 0.000 0.205 363 R C -0.170 175.993 176.300 -0.227 0.000 0.904 363 R CA -0.098 55.908 56.100 -0.156 0.000 1.052 363 R CB 0.590 30.832 30.300 -0.096 0.000 1.014 363 R HN -0.090 nan 8.270 nan 0.000 0.503 364 V N 4.286 123.951 119.914 -0.415 0.000 2.485 364 V HA 0.067 4.188 4.120 0.001 0.000 0.287 364 V C -2.067 173.959 176.094 -0.114 0.000 1.022 364 V CA -1.398 60.687 62.300 -0.358 0.000 1.067 364 V CB 0.662 32.131 31.823 -0.590 0.000 0.967 364 V HN -0.014 nan 8.190 nan 0.000 0.479 365 P HA 0.189 nan 4.420 nan 0.000 0.262 365 P C 1.001 178.321 177.300 0.034 0.000 1.182 365 P CA 1.435 64.530 63.100 -0.009 0.000 0.761 365 P CB 0.541 32.227 31.700 -0.023 0.000 0.795 366 G N 2.404 111.266 108.800 0.102 0.000 2.241 366 G HA2 -0.376 3.584 3.960 0.001 0.000 0.244 366 G HA3 -0.376 3.584 3.960 0.001 0.000 0.244 366 G C 0.849 175.900 174.900 0.253 0.000 0.998 366 G CA 0.188 45.418 45.100 0.217 0.000 0.621 366 G HN 0.491 nan 8.290 nan 0.000 0.519 367 F N 2.128 122.089 119.950 0.018 0.000 2.146 367 F HA 0.072 4.599 4.527 0.000 0.000 0.298 367 F C 2.654 178.464 175.800 0.018 0.000 1.096 367 F CA 2.686 60.685 58.000 -0.001 0.000 1.275 367 F CB -0.130 38.807 39.000 -0.105 0.000 1.008 367 F HN 0.467 nan 8.300 nan 0.000 0.480 368 V N -2.720 117.229 119.914 0.059 0.000 3.510 368 V HA -0.059 4.061 4.120 0.001 0.000 0.270 368 V C 1.323 177.371 176.094 -0.076 0.000 1.201 368 V CA 1.472 63.750 62.300 -0.036 0.000 1.166 368 V CB -0.864 30.978 31.823 0.032 0.000 0.825 368 V HN 0.145 nan 8.190 nan 0.000 0.484 369 D N 0.989 121.357 120.400 -0.054 0.000 2.312 369 D HA 0.146 4.786 4.640 0.001 0.000 0.211 369 D C 0.899 177.099 176.300 -0.167 0.000 0.964 369 D CA 0.615 54.538 54.000 -0.128 0.000 0.877 369 D CB 0.014 40.685 40.800 -0.215 0.000 0.924 369 D HN 0.466 nan 8.370 nan 0.000 0.515 370 L N 0.758 121.888 121.223 -0.155 0.000 2.439 370 L HA 0.181 4.521 4.340 0.001 0.000 0.261 370 L C 1.220 177.996 176.870 -0.156 0.000 1.153 370 L CA -0.698 54.055 54.840 -0.145 0.000 0.808 370 L CB 0.678 42.628 42.059 -0.183 0.000 1.126 370 L HN -0.071 nan 8.230 nan 0.000 0.460 371 T N -1.561 112.924 114.554 -0.116 0.000 2.903 371 T HA 0.123 4.473 4.350 0.001 0.000 0.314 371 T C 1.347 175.989 174.700 -0.097 0.000 1.078 371 T CA 0.172 62.220 62.100 -0.087 0.000 1.114 371 T CB 0.948 69.782 68.868 -0.056 0.000 0.987 371 T HN 0.754 nan 8.240 nan 0.000 0.548 372 R N 0.608 121.072 120.500 -0.060 0.000 2.105 372 R HA -0.151 4.189 4.340 0.001 0.000 0.239 372 R C 2.442 178.715 176.300 -0.044 0.000 1.135 372 R CA 2.418 58.482 56.100 -0.059 0.000 0.967 372 R CB -2.229 nan 30.300 nan 0.000 0.861 372 R HN 1.004 nan 8.270 nan 0.000 0.442 373 H N 0.695 119.722 119.070 -0.071 0.000 2.353 373 H HA -0.097 4.459 4.556 0.000 0.000 0.300 373 H C 0.892 176.192 175.328 -0.047 0.000 1.090 373 H CA 1.797 57.841 56.048 -0.008 0.000 1.327 373 H CB -0.085 29.688 29.762 0.017 0.000 1.383 373 H HN 0.473 nan 8.280 nan 0.000 0.508 374 D N 0.532 120.851 120.400 -0.134 0.000 2.183 374 D HA -0.101 4.539 4.640 0.001 0.000 0.203 374 D C 2.411 178.660 176.300 -0.084 0.000 0.969 374 D CA 0.653 54.488 54.000 -0.275 0.000 0.842 374 D CB -0.129 40.462 40.800 -0.348 0.000 0.957 374 D HN 0.571 nan 8.370 nan 0.000 0.484 375 Q N 0.160 119.853 119.800 -0.178 0.000 2.084 375 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 375 Q C 2.336 178.390 176.000 0.091 0.000 0.978 375 Q CA 0.819 56.498 55.803 -0.207 0.000 0.844 375 Q CB 0.087 28.601 28.738 -0.373 0.000 0.898 375 Q HN 0.150 nan 8.270 nan 0.000 0.426 376 V N 0.197 120.082 119.914 -0.048 0.000 2.427 376 V HA -0.266 3.854 4.120 0.001 0.000 0.248 376 V C 2.088 178.202 176.094 0.033 0.000 1.051 376 V CA 2.196 64.435 62.300 -0.102 0.000 1.048 376 V CB -0.607 30.935 31.823 -0.468 0.000 0.666 376 V HN 0.419 nan 8.190 nan 0.000 0.456 377 H N -0.010 119.044 119.070 -0.025 0.000 2.357 377 H HA -0.077 4.479 4.556 0.000 0.000 0.301 377 H C 2.050 177.525 175.328 0.245 0.000 1.082 377 H CA 1.771 57.893 56.048 0.122 0.000 1.342 377 H CB -0.194 29.622 29.762 0.090 0.000 1.389 377 H HN 0.305 nan 8.280 nan 0.000 0.511 378 L N -0.321 121.058 121.223 0.260 0.000 2.012 378 L HA -0.198 4.142 4.340 0.001 0.000 0.210 378 L C 2.542 179.526 176.870 0.190 0.000 1.073 378 L CA 1.329 56.315 54.840 0.242 0.000 0.748 378 L CB -0.502 41.815 42.059 0.430 0.000 0.891 378 L HN 0.320 nan 8.230 nan 0.000 0.431 379 L N -0.587 120.778 121.223 0.236 0.000 2.056 379 L HA -0.218 4.122 4.340 0.001 0.000 0.207 379 L C 2.617 179.629 176.870 0.237 0.000 1.078 379 L CA 1.136 56.109 54.840 0.221 0.000 0.749 379 L CB -0.400 41.777 42.059 0.196 0.000 0.901 379 L HN 0.311 nan 8.230 nan 0.000 0.433 380 E N -0.518 119.786 120.200 0.172 0.000 2.085 380 E HA -0.265 4.086 4.350 0.001 0.000 0.194 380 E C 2.258 179.029 176.600 0.283 0.000 0.994 380 E CA 1.816 58.344 56.400 0.214 0.000 0.801 380 E CB 0.002 29.803 29.700 0.168 0.000 0.743 380 E HN 0.566 nan 8.360 nan 0.000 0.453 381 C N -0.340 119.018 119.300 0.097 0.000 2.467 381 C HA 0.113 4.573 4.460 0.001 0.000 0.279 381 C C 2.541 177.566 174.990 0.058 0.000 1.347 381 C CA 0.684 59.729 59.018 0.045 0.000 1.748 381 C CB -0.471 27.214 27.740 -0.092 0.000 1.977 381 C HN 0.505 nan 8.230 nan 0.000 0.501 382 A N 0.650 123.534 122.820 0.108 0.000 2.115 382 A HA 0.041 4.361 4.320 0.001 0.000 0.211 382 A C 1.956 179.569 177.584 0.047 0.000 1.169 382 A CA 0.421 52.498 52.037 0.066 0.000 0.787 382 A CB -0.698 18.368 19.000 0.111 0.000 0.858 382 A HN 0.821 nan 8.150 nan 0.000 0.474 383 W N 0.135 121.466 121.300 0.051 0.000 2.304 383 W HA -0.261 4.399 4.660 0.000 0.000 0.315 383 W C 1.225 177.767 176.519 0.039 0.000 1.233 383 W CA 1.610 58.987 57.345 0.054 0.000 1.261 383 W CB -1.174 28.321 29.460 0.058 0.000 1.150 383 W HN 0.295 nan 8.180 nan 0.000 0.494 384 L N 1.847 122.369 121.223 -1.168 0.000 2.156 384 L HA -0.049 4.292 4.340 0.001 0.000 0.208 384 L C 2.603 179.205 176.870 -0.447 0.000 1.095 384 L CA 1.994 56.183 54.840 -1.085 0.000 0.770 384 L CB -0.872 40.396 42.059 -1.318 0.000 0.914 384 L HN 0.000 nan 8.230 nan 0.000 0.439 385 E N -0.415 119.595 120.200 -0.317 0.000 2.077 385 E HA -0.223 4.127 4.350 0.001 0.000 0.193 385 E C 2.237 178.773 176.600 -0.107 0.000 0.989 385 E CA 1.638 57.935 56.400 -0.171 0.000 0.800 385 E CB -0.174 29.459 29.700 -0.111 0.000 0.746 385 E HN 0.544 nan 8.360 nan 0.000 0.452 386 I N 0.970 121.492 120.570 -0.080 0.000 2.252 386 I HA -0.272 3.898 4.170 0.001 0.000 0.245 386 I C 2.330 178.408 176.117 -0.064 0.000 1.102 386 I CA 0.873 62.131 61.300 -0.070 0.000 1.385 386 I CB -0.158 37.819 38.000 -0.038 0.000 1.064 386 I HN 0.104 nan 8.210 nan 0.000 0.414 387 L N -0.298 120.902 121.223 -0.039 0.000 2.012 387 L HA -0.261 4.080 4.340 0.001 0.000 0.210 387 L C 2.669 179.515 176.870 -0.039 0.000 1.073 387 L CA 1.634 56.470 54.840 -0.006 0.000 0.748 387 L CB -0.457 41.625 42.059 0.039 0.000 0.891 387 L HN 0.280 nan 8.230 nan 0.000 0.431 388 M N -0.851 118.697 119.600 -0.087 0.000 2.117 388 M HA -0.242 4.238 4.480 0.001 0.000 0.262 388 M C 2.354 178.609 176.300 -0.074 0.000 1.065 388 M CA 1.751 56.985 55.300 -0.110 0.000 1.114 388 M CB -0.242 32.269 32.600 -0.149 0.000 1.361 388 M HN 0.244 nan 8.290 nan 0.000 0.408 389 I N -0.025 120.543 120.570 -0.003 0.000 2.439 389 I HA -0.147 4.024 4.170 0.001 0.000 0.251 389 I C 2.209 178.483 176.117 0.263 0.000 1.139 389 I CA 1.139 62.519 61.300 0.134 0.000 1.438 389 I CB -0.307 37.813 38.000 0.200 0.000 1.085 389 I HN 0.276 nan 8.210 nan 0.000 0.427 390 G N 1.056 109.966 108.800 0.184 0.000 2.418 390 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 390 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 390 G C 1.553 176.491 174.900 0.064 0.000 1.158 390 G CA 0.907 46.129 45.100 0.202 0.000 0.771 390 G HN 0.386 nan 8.290 nan 0.000 0.545 391 L N 0.852 122.044 121.223 -0.052 0.000 2.017 391 L HA -0.017 4.324 4.340 0.001 0.000 0.208 391 L C 2.897 179.632 176.870 -0.225 0.000 1.073 391 L CA 1.546 56.263 54.840 -0.204 0.000 0.745 391 L CB -0.698 41.163 42.059 -0.330 0.000 0.894 391 L HN 0.076 nan 8.230 nan 0.000 0.432 392 V N -0.501 119.302 119.914 -0.186 0.000 2.332 392 V HA -0.336 3.784 4.120 0.001 0.000 0.248 392 V C 2.226 178.256 176.094 -0.106 0.000 1.055 392 V CA 2.299 64.454 62.300 -0.241 0.000 1.038 392 V CB -0.977 30.617 31.823 -0.381 0.000 0.651 392 V HN 0.782 nan 8.190 nan 0.000 0.450 393 W N 1.193 122.393 121.300 -0.166 0.000 2.355 393 W HA -0.182 4.478 4.660 0.001 0.000 0.309 393 W C 2.561 178.937 176.519 -0.237 0.000 1.206 393 W CA 1.590 58.792 57.345 -0.237 0.000 1.284 393 W CB -0.243 28.695 29.460 -0.870 0.000 1.145 393 W HN 0.174 nan 8.180 nan 0.000 0.502 394 R N 0.179 120.513 120.500 -0.277 0.000 2.120 394 R HA -0.102 4.238 4.340 0.001 0.000 0.234 394 R C 2.136 178.285 176.300 -0.252 0.000 1.123 394 R CA 1.730 57.633 56.100 -0.328 0.000 0.975 394 R CB -0.533 29.647 30.300 -0.200 0.000 0.866 394 R HN 0.046 nan 8.270 nan 0.000 0.446 395 S N 0.593 116.159 115.700 -0.223 0.000 2.575 395 S HA 0.050 4.520 4.470 0.001 0.000 0.215 395 S C 1.527 176.071 174.600 -0.094 0.000 0.966 395 S CA -0.017 58.102 58.200 -0.136 0.000 0.911 395 S CB 0.168 63.227 63.200 -0.235 0.000 0.780 395 S HN 0.245 nan 8.310 nan 0.000 0.514 396 M N 2.180 121.661 119.600 -0.199 0.000 2.082 396 M HA -0.164 4.316 4.480 0.001 0.000 0.258 396 M C 1.848 178.031 176.300 -0.196 0.000 1.069 396 M CA 1.587 56.775 55.300 -0.185 0.000 1.102 396 M CB -0.088 32.351 32.600 -0.270 0.000 1.336 396 M HN 0.214 nan 8.290 nan 0.000 0.404 397 E N -0.944 119.078 120.200 -0.297 0.000 2.403 397 E HA -0.054 4.296 4.350 0.001 0.000 0.187 397 E C -0.637 175.620 176.600 -0.571 0.000 1.073 397 E CA 0.347 56.503 56.400 -0.407 0.000 0.888 397 E CB -0.391 29.021 29.700 -0.480 0.000 1.035 397 E HN 0.612 nan 8.360 nan 0.000 0.471 398 H N 1.321 120.309 119.070 -0.137 0.000 2.380 398 H HA 0.325 4.881 4.556 0.000 0.000 0.231 398 H C -2.482 172.796 175.328 -0.083 0.000 1.415 398 H CA -1.964 54.022 56.048 -0.103 0.000 1.433 398 H CB 0.879 30.575 29.762 -0.110 0.000 1.544 398 H HN 0.086 nan 8.280 nan 0.000 0.503 399 P HA 0.001 nan 4.420 nan 0.000 0.262 399 P C 1.224 178.536 177.300 0.019 0.000 1.182 399 P CA 1.223 64.319 63.100 -0.008 0.000 0.761 399 P CB 0.641 32.328 31.700 -0.022 0.000 0.795 400 G N 1.735 110.547 108.800 0.021 0.000 2.179 400 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 400 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 400 G C -0.046 174.903 174.900 0.081 0.000 0.977 400 G CA 0.014 45.142 45.100 0.047 0.000 0.641 400 G HN 0.568 nan 8.290 nan 0.000 0.533 401 K N -0.490 119.944 120.400 0.057 0.000 2.426 401 K HA 0.721 5.041 4.320 0.001 0.000 0.251 401 K C -0.610 175.957 176.600 -0.055 0.000 0.941 401 K CA -0.920 55.402 56.287 0.059 0.000 0.808 401 K CB 2.237 34.761 32.500 0.039 0.000 1.265 401 K HN 0.077 nan 8.250 nan 0.000 0.432 402 L N 3.073 124.236 121.223 -0.101 0.000 2.287 402 L HA 0.401 4.742 4.340 0.001 0.000 0.287 402 L C -0.373 176.295 176.870 -0.336 0.000 1.022 402 L CA -0.750 53.860 54.840 -0.383 0.000 0.814 402 L CB 1.191 42.777 42.059 -0.790 0.000 1.217 402 L HN 0.435 nan 8.230 nan 0.000 0.420 403 L N 3.513 124.501 121.223 -0.391 0.000 2.422 403 L HA 0.206 4.547 4.340 0.001 0.000 0.256 403 L C 0.627 177.323 176.870 -0.289 0.000 1.202 403 L CA -0.083 54.566 54.840 -0.318 0.000 1.119 403 L CB -0.052 41.772 42.059 -0.391 0.000 1.383 403 L HN 0.527 nan 8.230 nan 0.000 0.411 404 F N 2.556 122.420 119.950 -0.144 0.000 2.161 404 F HA -0.045 4.483 4.527 0.001 0.000 0.300 404 F C 1.465 177.193 175.800 -0.120 0.000 1.089 404 F CA 1.181 59.115 58.000 -0.109 0.000 1.282 404 F CB -0.147 38.815 39.000 -0.065 0.000 1.010 404 F HN 0.523 nan 8.300 nan 0.000 0.485 405 A N -1.939 120.890 122.820 0.015 0.000 2.610 405 A HA 0.504 4.824 4.320 0.001 0.000 0.291 405 A C -2.130 175.311 177.584 -0.238 0.000 1.086 405 A CA -1.027 50.923 52.037 -0.145 0.000 0.677 405 A CB 0.270 19.202 19.000 -0.114 0.000 1.278 405 A HN -0.183 nan 8.150 nan 0.000 0.414 406 P HA -0.118 nan 4.420 nan 0.000 0.219 406 P C 0.623 177.817 177.300 -0.177 0.000 1.146 406 P CA 1.835 64.713 63.100 -0.370 0.000 0.808 406 P CB 0.061 31.386 31.700 -0.626 0.000 0.779 407 N N -1.458 117.167 118.700 -0.125 0.000 2.214 407 N HA 0.100 4.840 4.740 0.001 0.000 0.214 407 N C -0.167 175.354 175.510 0.018 0.000 1.132 407 N CA -0.051 53.017 53.050 0.031 0.000 0.856 407 N CB -0.121 38.469 38.487 0.170 0.000 1.020 407 N HN 0.054 nan 8.380 nan 0.000 0.509 408 L N 0.946 122.164 121.223 -0.009 0.000 2.480 408 L HA 0.485 4.826 4.340 0.001 0.000 0.253 408 L C -1.690 175.223 176.870 0.073 0.000 1.324 408 L CA -0.819 54.045 54.840 0.040 0.000 0.916 408 L CB 0.944 43.038 42.059 0.058 0.000 1.160 408 L HN 0.085 nan 8.230 nan 0.000 0.503 409 L N 3.741 124.982 121.223 0.030 0.000 2.280 409 L HA 0.655 4.995 4.340 0.001 0.000 0.287 409 L C -1.380 175.544 176.870 0.090 0.000 1.023 409 L CA -0.109 54.735 54.840 0.007 0.000 0.819 409 L CB 1.211 43.206 42.059 -0.107 0.000 1.212 409 L HN 0.365 nan 8.230 nan 0.000 0.420 410 L N 4.228 125.574 121.223 0.204 0.000 2.334 410 L HA 0.567 4.908 4.340 0.001 0.000 0.276 410 L C -0.586 176.470 176.870 0.310 0.000 1.014 410 L CA -1.004 54.008 54.840 0.287 0.000 0.815 410 L CB 1.865 44.227 42.059 0.505 0.000 1.268 410 L HN 0.630 nan 8.230 nan 0.000 0.428 411 D N 1.221 121.728 120.400 0.179 0.000 2.437 411 D HA 0.165 4.805 4.640 0.001 0.000 0.259 411 D C 0.851 177.158 176.300 0.011 0.000 1.118 411 D CA -0.774 53.311 54.000 0.142 0.000 1.017 411 D CB 0.996 41.829 40.800 0.055 0.000 1.120 411 D HN 0.433 nan 8.370 nan 0.000 0.541 412 R N -0.254 120.245 120.500 -0.001 0.000 2.105 412 R HA -0.158 4.183 4.340 0.001 0.000 0.239 412 R C 1.248 177.350 176.300 -0.330 0.000 1.135 412 R CA 1.370 57.354 56.100 -0.194 0.000 0.967 412 R CB -0.140 30.143 30.300 -0.027 0.000 0.861 412 R HN 0.403 nan 8.270 nan 0.000 0.442 413 N N 0.530 119.118 118.700 -0.186 0.000 2.250 413 N HA -0.117 4.623 4.740 0.001 0.000 0.181 413 N C 1.523 176.925 175.510 -0.179 0.000 1.017 413 N CA 1.163 54.120 53.050 -0.155 0.000 0.866 413 N CB -0.066 38.371 38.487 -0.084 0.000 0.985 413 N HN 0.398 nan 8.380 nan 0.000 0.429 414 Q N -0.312 119.384 119.800 -0.174 0.000 2.364 414 Q HA 0.035 4.375 4.340 0.001 0.000 0.207 414 Q C 1.682 177.524 176.000 -0.263 0.000 0.970 414 Q CA 1.057 56.770 55.803 -0.151 0.000 0.888 414 Q CB -0.102 28.591 28.738 -0.074 0.000 0.951 414 Q HN 0.298 nan 8.270 nan 0.000 0.469 415 G N -0.122 108.347 108.800 -0.551 0.000 2.985 415 G HA2 -0.069 3.892 3.960 0.001 0.000 0.209 415 G HA3 -0.069 3.892 3.960 0.001 0.000 0.209 415 G C 1.374 176.001 174.900 -0.455 0.000 1.165 415 G CA 0.660 45.225 45.100 -0.891 0.000 0.776 415 G HN 0.342 nan 8.290 nan 0.000 0.541 416 K N 0.066 120.295 120.400 -0.284 0.000 2.214 416 K HA 0.064 4.385 4.320 0.001 0.000 0.201 416 K C 2.492 179.032 176.600 -0.101 0.000 1.049 416 K CA 1.161 57.353 56.287 -0.158 0.000 0.978 416 K CB -1.317 31.110 32.500 -0.121 0.000 0.842 416 K HN 0.640 nan 8.250 nan 0.000 0.474 417 C N 1.194 120.435 119.300 -0.098 0.000 2.403 417 C HA 0.027 4.487 4.460 0.001 0.000 0.279 417 C C 1.433 176.397 174.990 -0.044 0.000 1.269 417 C CA 0.386 59.368 59.018 -0.060 0.000 1.774 417 C CB -1.767 25.939 27.740 -0.057 0.000 1.993 417 C HN 0.620 nan 8.230 nan 0.000 0.496 418 V N 0.185 120.063 119.914 -0.059 0.000 2.439 418 V HA 0.654 4.774 4.120 0.001 0.000 0.271 418 V C 1.033 177.124 176.094 -0.005 0.000 1.040 418 V CA 0.360 62.647 62.300 -0.022 0.000 1.002 418 V CB -0.856 30.955 31.823 -0.021 0.000 1.000 418 V HN 0.806 nan 8.190 nan 0.000 0.477 419 E N 5.303 125.528 120.200 0.042 0.000 1.954 419 E HA -0.128 4.222 4.350 0.001 0.000 0.240 419 E C 1.848 178.482 176.600 0.057 0.000 0.886 419 E CA 1.471 57.910 56.400 0.064 0.000 1.118 419 E CB -1.349 28.419 29.700 0.113 0.000 0.804 419 E HN 1.611 nan 8.360 nan 0.000 0.604 420 G N -0.679 108.205 108.800 0.141 0.000 3.234 420 G HA2 0.241 4.201 3.960 0.001 0.000 0.221 420 G HA3 0.241 4.201 3.960 0.001 0.000 0.221 420 G C 1.185 175.983 174.900 -0.169 0.000 1.229 420 G CA 0.635 45.778 45.100 0.071 0.000 0.909 420 G HN 0.401 nan 8.290 nan 0.000 0.510 421 M N 0.034 119.513 119.600 -0.202 0.000 2.509 421 M HA 0.046 4.526 4.480 0.001 0.000 0.250 421 M C 2.251 178.555 176.300 0.007 0.000 1.132 421 M CA 0.227 55.408 55.300 -0.198 0.000 1.080 421 M CB 0.342 32.877 32.600 -0.109 0.000 1.408 421 M HN 0.132 nan 8.290 nan 0.000 0.484 422 V N 0.436 120.347 119.914 -0.006 0.000 2.324 422 V HA -0.269 3.851 4.120 0.001 0.000 0.250 422 V C 1.971 178.114 176.094 0.081 0.000 1.060 422 V CA 1.940 64.249 62.300 0.016 0.000 1.042 422 V CB -0.952 30.853 31.823 -0.030 0.000 0.650 422 V HN 0.504 nan 8.190 nan 0.000 0.450 423 E N -0.007 120.221 120.200 0.047 0.000 2.072 423 E HA -0.152 4.198 4.350 0.001 0.000 0.191 423 E C 2.209 178.853 176.600 0.073 0.000 0.985 423 E CA 1.512 57.947 56.400 0.059 0.000 0.801 423 E CB -0.204 29.522 29.700 0.044 0.000 0.750 423 E HN 0.592 nan 8.360 nan 0.000 0.452 424 I N 0.258 120.853 120.570 0.042 0.000 2.315 424 I HA -0.244 3.926 4.170 0.001 0.000 0.248 424 I C 2.154 178.303 176.117 0.053 0.000 1.117 424 I CA 0.750 62.059 61.300 0.016 0.000 1.404 424 I CB -0.200 37.774 38.000 -0.042 0.000 1.071 424 I HN 0.072 nan 8.210 nan 0.000 0.419 425 F N 1.952 121.888 119.950 -0.023 0.000 2.091 425 F HA -0.319 4.208 4.527 0.001 0.000 0.299 425 F C 2.242 178.036 175.800 -0.010 0.000 1.103 425 F CA 2.021 60.021 58.000 0.000 0.000 1.228 425 F CB -0.252 38.758 39.000 0.016 0.000 0.984 425 F HN 0.105 nan 8.300 nan 0.000 0.477 426 D N -0.271 120.274 120.400 0.243 0.000 2.117 426 D HA -0.208 4.432 4.640 0.001 0.000 0.197 426 D C 2.389 178.740 176.300 0.085 0.000 0.987 426 D CA 1.587 55.676 54.000 0.148 0.000 0.829 426 D CB -0.376 40.490 40.800 0.111 0.000 0.961 426 D HN 0.313 nan 8.370 nan 0.000 0.460 427 M N -0.116 119.538 119.600 0.091 0.000 2.117 427 M HA -0.128 4.353 4.480 0.001 0.000 0.262 427 M C 2.321 178.669 176.300 0.079 0.000 1.065 427 M CA 1.014 56.402 55.300 0.147 0.000 1.114 427 M CB -0.255 32.424 32.600 0.131 0.000 1.361 427 M HN 0.010 nan 8.290 nan 0.000 0.408 428 L N 0.035 121.220 121.223 -0.063 0.000 2.017 428 L HA -0.225 4.116 4.340 0.001 0.000 0.208 428 L C 2.413 179.173 176.870 -0.184 0.000 1.073 428 L CA 1.203 55.934 54.840 -0.182 0.000 0.745 428 L CB -0.662 41.205 42.059 -0.320 0.000 0.894 428 L HN 0.311 nan 8.230 nan 0.000 0.432 429 L N -0.436 120.701 121.223 -0.143 0.000 2.042 429 L HA -0.249 4.091 4.340 0.001 0.000 0.210 429 L C 2.841 179.668 176.870 -0.073 0.000 1.076 429 L CA 1.304 56.085 54.840 -0.099 0.000 0.749 429 L CB -0.676 41.381 42.059 -0.003 0.000 0.893 429 L HN 0.282 nan 8.230 nan 0.000 0.432 430 A N -0.730 122.069 122.820 -0.034 0.000 1.933 430 A HA -0.181 4.139 4.320 0.001 0.000 0.218 430 A C 2.323 179.863 177.584 -0.073 0.000 1.175 430 A CA 2.205 54.218 52.037 -0.039 0.000 0.628 430 A CB -0.779 18.206 19.000 -0.027 0.000 0.814 430 A HN 0.414 nan 8.150 nan 0.000 0.444 431 T N -0.690 113.815 114.554 -0.083 0.000 2.777 431 T HA -0.111 4.239 4.350 0.001 0.000 0.266 431 T C 2.255 176.727 174.700 -0.381 0.000 1.040 431 T CA 1.590 63.579 62.100 -0.185 0.000 1.141 431 T CB -0.323 68.433 68.868 -0.186 0.000 0.868 431 T HN 0.536 nan 8.240 nan 0.000 0.444 432 S N 1.002 116.502 115.700 -0.334 0.000 2.382 432 S HA -0.137 4.334 4.470 0.001 0.000 0.228 432 S C 2.335 176.876 174.600 -0.100 0.000 1.027 432 S CA 1.755 59.784 58.200 -0.286 0.000 0.991 432 S CB -0.568 62.501 63.200 -0.218 0.000 0.823 432 S HN 0.453 nan 8.310 nan 0.000 0.469 433 S N 0.530 116.185 115.700 -0.074 0.000 2.402 433 S HA -0.060 4.410 4.470 0.001 0.000 0.229 433 S C 2.001 176.618 174.600 0.027 0.000 1.021 433 S CA 1.315 59.502 58.200 -0.020 0.000 0.974 433 S CB -0.460 62.724 63.200 -0.027 0.000 0.800 433 S HN 0.561 nan 8.310 nan 0.000 0.484 434 R N 0.495 121.016 120.500 0.035 0.000 2.066 434 R HA 0.055 4.396 4.340 0.001 0.000 0.232 434 R C 1.743 178.202 176.300 0.264 0.000 1.131 434 R CA 1.753 57.920 56.100 0.112 0.000 0.955 434 R CB -1.266 29.093 30.300 0.100 0.000 0.851 434 R HN 0.429 nan 8.270 nan 0.000 0.432 435 F N 0.871 120.836 119.950 0.026 0.000 2.126 435 F HA -0.092 4.435 4.527 0.000 0.000 0.299 435 F C 2.431 178.245 175.800 0.024 0.000 1.096 435 F CA 1.557 59.589 58.000 0.053 0.000 1.255 435 F CB -0.860 38.188 39.000 0.081 0.000 0.997 435 F HN 0.123 nan 8.300 nan 0.000 0.479 436 R N 0.610 121.225 120.500 0.192 0.000 2.073 436 R HA -0.198 4.142 4.340 0.001 0.000 0.234 436 R C 2.296 178.624 176.300 0.047 0.000 1.134 436 R CA 1.984 58.125 56.100 0.068 0.000 0.952 436 R CB -0.286 30.022 30.300 0.015 0.000 0.850 436 R HN 0.391 nan 8.270 nan 0.000 0.433 437 M N -1.524 118.108 119.600 0.054 0.000 2.394 437 M HA -0.022 4.459 4.480 0.001 0.000 0.264 437 M C 1.505 177.826 176.300 0.034 0.000 1.073 437 M CA 1.561 56.881 55.300 0.032 0.000 1.111 437 M CB -0.067 32.549 32.600 0.026 0.000 1.401 437 M HN 0.066 nan 8.290 nan 0.000 0.448 438 M N 0.540 120.173 119.600 0.054 0.000 2.502 438 M HA 0.120 4.600 4.480 0.001 0.000 0.243 438 M C -0.295 176.016 176.300 0.018 0.000 1.130 438 M CA 0.058 55.378 55.300 0.034 0.000 1.055 438 M CB -0.124 32.500 32.600 0.040 0.000 1.457 438 M HN 0.355 nan 8.290 nan 0.000 0.488 439 N N 1.988 120.703 118.700 0.025 0.000 2.725 439 N HA -0.161 4.579 4.740 0.001 0.000 0.251 439 N C -0.629 174.896 175.510 0.025 0.000 1.031 439 N CA 0.373 53.435 53.050 0.019 0.000 0.720 439 N CB -1.634 36.857 38.487 0.006 0.000 0.930 439 N HN 0.283 nan 8.380 nan 0.000 0.543 440 L N 0.596 121.835 121.223 0.025 0.000 2.540 440 L HA -0.025 4.315 4.340 0.001 0.000 0.276 440 L C 0.609 177.562 176.870 0.139 0.000 1.212 440 L CA 0.841 55.675 54.840 -0.009 0.000 0.893 440 L CB 0.548 42.480 42.059 -0.211 0.000 1.138 440 L HN 0.098 nan 8.230 nan 0.000 0.491 441 Q N 3.553 123.394 119.800 0.069 0.000 2.214 441 Q HA 0.307 4.648 4.340 0.001 0.000 0.251 441 Q C 1.036 177.054 176.000 0.029 0.000 0.936 441 Q CA 0.265 56.137 55.803 0.116 0.000 0.894 441 Q CB 1.376 30.139 28.738 0.042 0.000 1.252 441 Q HN 0.893 nan 8.270 nan 0.000 0.448 442 G N 1.688 110.560 108.800 0.120 0.000 2.469 442 G HA2 -0.315 3.646 3.960 0.001 0.000 0.219 442 G HA3 -0.315 3.646 3.960 0.001 0.000 0.219 442 G C 0.994 175.823 174.900 -0.118 0.000 1.150 442 G CA 0.999 46.032 45.100 -0.112 0.000 0.763 442 G HN 0.570 nan 8.290 nan 0.000 0.561 443 E N 0.528 120.706 120.200 -0.038 0.000 2.110 443 E HA -0.040 4.310 4.350 0.001 0.000 0.193 443 E C 2.462 179.015 176.600 -0.080 0.000 0.988 443 E CA 1.251 57.627 56.400 -0.041 0.000 0.804 443 E CB -0.125 29.571 29.700 -0.007 0.000 0.745 443 E HN 0.624 nan 8.360 nan 0.000 0.458 444 E N -0.317 119.830 120.200 -0.088 0.000 2.072 444 E HA -0.147 4.203 4.350 0.001 0.000 0.190 444 E C 1.793 178.292 176.600 -0.169 0.000 0.982 444 E CA 0.684 57.018 56.400 -0.109 0.000 0.803 444 E CB -0.201 29.440 29.700 -0.099 0.000 0.755 444 E HN 0.225 nan 8.360 nan 0.000 0.453 445 F N 2.038 121.738 119.950 -0.417 0.000 2.095 445 F HA -0.243 4.284 4.527 0.001 0.000 0.298 445 F C 2.198 177.771 175.800 -0.378 0.000 1.104 445 F CA 1.644 59.315 58.000 -0.548 0.000 1.232 445 F CB -0.496 37.811 39.000 -1.155 0.000 0.987 445 F HN -0.083 nan 8.300 nan 0.000 0.475 446 V N -1.739 117.840 119.914 -0.559 0.000 2.515 446 V HA -0.243 3.878 4.120 0.001 0.000 0.250 446 V C 2.394 178.307 176.094 -0.303 0.000 1.058 446 V CA 1.671 63.666 62.300 -0.509 0.000 1.064 446 V CB -1.951 29.755 31.823 -0.194 0.000 0.675 446 V HN 0.523 nan 8.190 nan 0.000 0.461 447 C N 0.180 119.349 119.300 -0.218 0.000 2.429 447 C HA 0.017 4.477 4.460 0.001 0.000 0.277 447 C C 2.769 177.675 174.990 -0.140 0.000 1.262 447 C CA 1.165 60.104 59.018 -0.132 0.000 1.733 447 C CB -1.197 26.487 27.740 -0.093 0.000 2.010 447 C HN 0.600 nan 8.230 nan 0.000 0.483 448 L N 0.548 121.650 121.223 -0.201 0.000 2.017 448 L HA -0.186 4.154 4.340 0.001 0.000 0.208 448 L C 2.671 179.449 176.870 -0.153 0.000 1.073 448 L CA 1.621 56.372 54.840 -0.148 0.000 0.745 448 L CB -0.679 41.303 42.059 -0.127 0.000 0.894 448 L HN 0.370 nan 8.230 nan 0.000 0.432 449 K N -0.252 119.958 120.400 -0.318 0.000 2.063 449 K HA -0.170 4.150 4.320 0.001 0.000 0.208 449 K C 2.235 178.873 176.600 0.064 0.000 1.048 449 K CA 1.750 57.893 56.287 -0.241 0.000 0.928 449 K CB 0.028 32.180 32.500 -0.581 0.000 0.713 449 K HN 0.149 nan 8.250 nan 0.000 0.442 450 S N 0.855 116.609 115.700 0.089 0.000 2.382 450 S HA -0.109 4.361 4.470 0.001 0.000 0.228 450 S C 1.844 176.464 174.600 0.034 0.000 1.027 450 S CA 1.176 59.434 58.200 0.097 0.000 0.991 450 S CB -0.213 62.993 63.200 0.011 0.000 0.823 450 S HN 0.259 nan 8.310 nan 0.000 0.469 451 I N 1.293 121.866 120.570 0.005 0.000 2.226 451 I HA -0.188 3.982 4.170 0.001 0.000 0.245 451 I C 2.026 178.161 176.117 0.030 0.000 1.100 451 I CA 1.187 62.492 61.300 0.007 0.000 1.374 451 I CB -0.371 37.625 38.000 -0.007 0.000 1.057 451 I HN 0.260 nan 8.210 nan 0.000 0.413 452 I N 0.097 120.687 120.570 0.033 0.000 2.208 452 I HA -0.309 3.861 4.170 0.001 0.000 0.245 452 I C 2.529 178.689 176.117 0.072 0.000 1.097 452 I CA 1.157 62.482 61.300 0.041 0.000 1.363 452 I CB -0.287 37.730 38.000 0.028 0.000 1.051 452 I HN 0.258 nan 8.210 nan 0.000 0.413 453 L N 0.858 122.146 121.223 0.109 0.000 1.994 453 L HA -0.188 4.152 4.340 0.001 0.000 0.208 453 L C 2.206 179.151 176.870 0.126 0.000 1.071 453 L CA 1.982 56.891 54.840 0.116 0.000 0.745 453 L CB -0.485 41.596 42.059 0.036 0.000 0.892 453 L HN 0.136 nan 8.230 nan 0.000 0.431 454 L N -0.688 120.595 121.223 0.101 0.000 2.313 454 L HA -0.070 4.270 4.340 0.001 0.000 0.214 454 L C 2.249 179.168 176.870 0.080 0.000 1.119 454 L CA 1.027 55.935 54.840 0.114 0.000 0.809 454 L CB -0.553 41.550 42.059 0.072 0.000 0.933 454 L HN 0.497 nan 8.230 nan 0.000 0.449 455 N N -0.738 118.005 118.700 0.072 0.000 2.432 455 N HA -0.072 4.668 4.740 0.001 0.000 0.174 455 N C 1.743 177.295 175.510 0.071 0.000 1.037 455 N CA 0.527 53.625 53.050 0.080 0.000 0.892 455 N CB 0.397 38.920 38.487 0.060 0.000 1.049 455 N HN 0.101 nan 8.380 nan 0.000 0.442 456 S N -0.415 115.313 115.700 0.046 0.000 2.399 456 S HA -0.025 4.445 4.470 0.001 0.000 0.231 456 S C 1.576 176.195 174.600 0.031 0.000 1.022 456 S CA 1.245 59.456 58.200 0.020 0.000 0.983 456 S CB -0.122 63.084 63.200 0.010 0.000 0.803 456 S HN 0.548 nan 8.310 nan 0.000 0.480 457 G N -0.115 108.707 108.800 0.038 0.000 3.159 457 G HA2 0.162 4.123 3.960 0.001 0.000 0.232 457 G HA3 0.162 4.123 3.960 0.001 0.000 0.232 457 G C 1.027 175.990 174.900 0.105 0.000 1.116 457 G CA 0.009 45.126 45.100 0.028 0.000 0.767 457 G HN 0.358 nan 8.290 nan 0.000 0.547 458 V N -0.101 119.779 119.914 -0.057 0.000 2.667 458 V HA -0.023 4.098 4.120 0.001 0.000 0.252 458 V C 1.898 177.815 176.094 -0.295 0.000 1.065 458 V CA 1.205 63.210 62.300 -0.491 0.000 1.083 458 V CB -0.436 31.199 31.823 -0.313 0.000 0.692 458 V HN 0.439 nan 8.190 nan 0.000 0.468 459 Y N 1.042 121.276 120.300 -0.110 0.000 2.546 459 Y HA 0.139 4.689 4.550 0.000 0.000 0.287 459 Y C 1.810 177.750 175.900 0.067 0.000 1.158 459 Y CA 0.900 58.987 58.100 -0.022 0.000 1.307 459 Y CB -0.273 38.188 38.460 0.001 0.000 1.036 459 Y HN 0.498 nan 8.280 nan 0.000 0.532 460 T N -4.142 110.593 114.554 0.302 0.000 3.393 460 T HA 0.246 4.596 4.350 0.001 0.000 0.255 460 T C 0.985 175.867 174.700 0.304 0.000 1.008 460 T CA -0.271 62.020 62.100 0.318 0.000 1.053 460 T CB -1.184 67.913 68.868 0.382 0.000 1.120 460 T HN 0.228 nan 8.240 nan 0.000 0.538 461 F N 0.977 120.943 119.950 0.027 0.000 2.219 461 F HA 0.278 4.806 4.527 0.001 0.000 0.294 461 F C 2.469 178.233 175.800 -0.060 0.000 1.086 461 F CA 0.710 58.669 58.000 -0.069 0.000 1.330 461 F CB 0.335 39.348 39.000 0.021 0.000 1.047 461 F HN 0.393 nan 8.300 nan 0.000 0.495 462 L N -1.024 120.299 121.223 0.166 0.000 1.814 462 L HA -0.157 4.184 4.340 0.001 0.000 0.490 462 L C 0.991 177.894 176.870 0.054 0.000 0.766 462 L CA 0.930 55.812 54.840 0.069 0.000 2.375 462 L CB -2.374 39.694 42.059 0.014 0.000 1.152 462 L HN 0.332 nan 8.230 nan 0.000 0.536 463 S N -0.488 115.264 115.700 0.086 0.000 4.108 463 S HA -0.136 4.334 4.470 0.001 0.000 0.550 463 S C 2.181 176.793 174.600 0.020 0.000 1.916 463 S CA 4.159 62.391 58.200 0.053 0.000 4.207 463 S CB -1.132 62.086 63.200 0.030 0.000 0.522 463 S HN 3.256 nan 8.310 nan 0.000 0.534 464 S N -1.176 114.528 115.700 0.007 0.000 4.158 464 S HA -0.352 4.119 4.470 0.001 0.000 0.542 464 S C 1.387 175.979 174.600 -0.013 0.000 1.865 464 S CA 3.149 61.345 58.200 -0.007 0.000 4.248 464 S CB -3.271 59.919 63.200 -0.017 0.000 0.232 464 S HN 2.679 nan 8.310 nan 0.000 0.455 465 T N 1.617 116.156 114.554 -0.025 0.000 2.908 465 T HA 0.401 4.751 4.350 0.001 0.000 0.325 465 T C 1.276 175.965 174.700 -0.018 0.000 1.092 465 T CA 0.300 62.383 62.100 -0.029 0.000 1.125 465 T CB 0.503 69.342 68.868 -0.048 0.000 1.016 465 T HN 1.416 nan 8.240 nan 0.000 0.550 466 L N 0.786 121.999 121.223 -0.018 0.000 2.079 466 L HA 0.018 4.358 4.340 0.001 0.000 0.210 466 L C 2.481 179.346 176.870 -0.007 0.000 1.081 466 L CA 1.945 56.779 54.840 -0.011 0.000 0.752 466 L CB -1.027 41.024 42.059 -0.013 0.000 0.896 466 L HN 0.811 nan 8.230 nan 0.000 0.433 467 K N -0.628 119.761 120.400 -0.019 0.000 2.026 467 K HA -0.147 4.173 4.320 0.001 0.000 0.208 467 K C 2.415 179.015 176.600 -0.001 0.000 1.048 467 K CA 1.839 58.114 56.287 -0.021 0.000 0.929 467 K CB -0.870 31.604 32.500 -0.044 0.000 0.713 467 K HN 0.374 nan 8.250 nan 0.000 0.439 468 S N -0.287 115.410 115.700 -0.005 0.000 2.399 468 S HA -0.035 4.436 4.470 0.001 0.000 0.231 468 S C 1.814 176.480 174.600 0.110 0.000 1.022 468 S CA 1.057 59.281 58.200 0.040 0.000 0.983 468 S CB -0.226 62.984 63.200 0.016 0.000 0.803 468 S HN 0.347 nan 8.310 nan 0.000 0.480 469 L N 0.835 122.094 121.223 0.060 0.000 2.056 469 L HA -0.045 4.295 4.340 0.001 0.000 0.207 469 L C 2.705 179.611 176.870 0.061 0.000 1.078 469 L CA 1.718 56.589 54.840 0.051 0.000 0.749 469 L CB -0.490 41.581 42.059 0.020 0.000 0.901 469 L HN 0.453 nan 8.230 nan 0.000 0.433 470 E N -0.067 120.165 120.200 0.052 0.000 2.150 470 E HA -0.220 4.131 4.350 0.001 0.000 0.193 470 E C 1.921 178.583 176.600 0.103 0.000 0.985 470 E CA 0.864 57.299 56.400 0.057 0.000 0.814 470 E CB 0.234 29.949 29.700 0.024 0.000 0.752 470 E HN 0.392 nan 8.360 nan 0.000 0.466 471 E N 0.758 121.034 120.200 0.127 0.000 2.072 471 E HA -0.157 4.193 4.350 0.001 0.000 0.191 471 E C 1.987 178.753 176.600 0.278 0.000 0.985 471 E CA 0.875 57.401 56.400 0.211 0.000 0.801 471 E CB -0.043 29.793 29.700 0.226 0.000 0.750 471 E HN 0.294 nan 8.360 nan 0.000 0.452 472 K N 0.725 121.259 120.400 0.223 0.000 2.057 472 K HA -0.106 4.214 4.320 0.001 0.000 0.206 472 K C 1.887 178.537 176.600 0.085 0.000 1.050 472 K CA 0.964 57.309 56.287 0.097 0.000 0.935 472 K CB -0.032 32.474 32.500 0.010 0.000 0.715 472 K HN 0.110 nan 8.250 nan 0.000 0.439 473 D N 0.195 120.655 120.400 0.100 0.000 2.104 473 D HA -0.197 4.443 4.640 0.001 0.000 0.194 473 D C 1.953 178.365 176.300 0.185 0.000 0.994 473 D CA 1.466 55.541 54.000 0.125 0.000 0.830 473 D CB -0.095 40.766 40.800 0.101 0.000 0.959 473 D HN 0.280 nan 8.370 nan 0.000 0.452 474 H N 0.805 119.925 119.070 0.083 0.000 2.353 474 H HA -0.064 4.492 4.556 0.000 0.000 0.300 474 H C 2.202 177.565 175.328 0.059 0.000 1.090 474 H CA 1.292 57.377 56.048 0.063 0.000 1.327 474 H CB -0.370 29.421 29.762 0.049 0.000 1.383 474 H HN 0.091 nan 8.280 nan 0.000 0.508 475 I N -0.329 120.260 120.570 0.032 0.000 2.208 475 I HA -0.306 3.865 4.170 0.001 0.000 0.245 475 I C 2.503 178.593 176.117 -0.044 0.000 1.097 475 I CA 1.777 63.059 61.300 -0.031 0.000 1.363 475 I CB -0.390 37.629 38.000 0.032 0.000 1.051 475 I HN 0.450 nan 8.210 nan 0.000 0.413 476 H N 1.135 120.165 119.070 -0.068 0.000 2.353 476 H HA -0.137 4.419 4.556 0.001 0.000 0.300 476 H C 2.360 177.652 175.328 -0.060 0.000 1.090 476 H CA 1.790 57.806 56.048 -0.054 0.000 1.327 476 H CB -0.036 29.699 29.762 -0.045 0.000 1.383 476 H HN 0.117 nan 8.280 nan 0.000 0.508 477 R N -0.214 120.106 120.500 -0.300 0.000 2.092 477 R HA -0.062 4.279 4.340 0.001 0.000 0.231 477 R C 2.507 178.635 176.300 -0.287 0.000 1.119 477 R CA 1.314 57.213 56.100 -0.335 0.000 0.970 477 R CB -0.193 30.039 30.300 -0.113 0.000 0.864 477 R HN 0.223 nan 8.270 nan 0.000 0.440 478 V N 1.351 121.091 119.914 -0.290 0.000 2.358 478 V HA -0.220 3.900 4.120 0.001 0.000 0.246 478 V C 2.263 178.258 176.094 -0.164 0.000 1.047 478 V CA 1.598 63.759 62.300 -0.232 0.000 1.035 478 V CB -0.443 31.225 31.823 -0.259 0.000 0.658 478 V HN 0.281 nan 8.190 nan 0.000 0.452 479 L N -0.140 120.989 121.223 -0.157 0.000 2.042 479 L HA -0.224 4.117 4.340 0.001 0.000 0.210 479 L C 2.411 179.206 176.870 -0.124 0.000 1.076 479 L CA 1.662 56.437 54.840 -0.108 0.000 0.749 479 L CB -0.747 41.273 42.059 -0.064 0.000 0.893 479 L HN 0.345 nan 8.230 nan 0.000 0.432 480 D N -0.177 120.096 120.400 -0.211 0.000 2.149 480 D HA -0.200 4.441 4.640 0.001 0.000 0.198 480 D C 2.129 178.363 176.300 -0.110 0.000 0.990 480 D CA 1.070 54.964 54.000 -0.176 0.000 0.839 480 D CB -0.045 40.594 40.800 -0.268 0.000 0.948 480 D HN 0.030 nan 8.370 nan 0.000 0.460 481 K N 0.895 121.224 120.400 -0.117 0.000 2.097 481 K HA 0.009 4.330 4.320 0.001 0.000 0.205 481 K C 1.996 178.559 176.600 -0.062 0.000 1.050 481 K CA 0.624 56.861 56.287 -0.083 0.000 0.938 481 K CB -0.455 31.993 32.500 -0.086 0.000 0.718 481 K HN 0.186 nan 8.250 nan 0.000 0.442 482 I N 0.008 120.540 120.570 -0.065 0.000 2.394 482 I HA -0.219 3.951 4.170 0.001 0.000 0.251 482 I C 1.735 177.833 176.117 -0.031 0.000 1.136 482 I CA 1.202 62.474 61.300 -0.047 0.000 1.425 482 I CB -0.456 37.515 38.000 -0.048 0.000 1.079 482 I HN 0.110 nan 8.210 nan 0.000 0.425 483 T N 0.379 114.915 114.554 -0.030 0.000 2.708 483 T HA -0.174 4.177 4.350 0.001 0.000 0.266 483 T C 1.490 176.194 174.700 0.007 0.000 1.037 483 T CA 1.645 63.740 62.100 -0.008 0.000 1.146 483 T CB -0.321 68.544 68.868 -0.005 0.000 0.865 483 T HN 0.306 nan 8.240 nan 0.000 0.435 484 D N 0.979 121.377 120.400 -0.004 0.000 2.133 484 D HA -0.086 4.555 4.640 0.001 0.000 0.195 484 D C 2.336 178.654 176.300 0.030 0.000 0.997 484 D CA 1.338 55.344 54.000 0.011 0.000 0.840 484 D CB -0.762 40.029 40.800 -0.015 0.000 0.947 484 D HN 0.338 nan 8.370 nan 0.000 0.452 485 T N 1.180 115.739 114.554 0.008 0.000 2.674 485 T HA -0.096 4.255 4.350 0.001 0.000 0.265 485 T C 2.272 177.006 174.700 0.056 0.000 1.039 485 T CA 0.592 62.707 62.100 0.026 0.000 1.150 485 T CB -0.457 68.406 68.868 -0.007 0.000 0.864 485 T HN 0.102 nan 8.240 nan 0.000 0.427 486 L N 0.564 121.799 121.223 0.020 0.000 2.013 486 L HA -0.133 4.207 4.340 0.001 0.000 0.212 486 L C 2.560 179.440 176.870 0.016 0.000 1.073 486 L CA 1.135 55.980 54.840 0.008 0.000 0.753 486 L CB -0.589 41.466 42.059 -0.006 0.000 0.890 486 L HN 0.255 nan 8.230 nan 0.000 0.432 487 I N -0.884 119.704 120.570 0.029 0.000 2.208 487 I HA -0.352 3.818 4.170 0.001 0.000 0.245 487 I C 2.542 178.673 176.117 0.024 0.000 1.097 487 I CA 1.650 62.959 61.300 0.016 0.000 1.363 487 I CB -1.418 36.603 38.000 0.035 0.000 1.051 487 I HN 0.477 nan 8.210 nan 0.000 0.413 488 H N 1.452 120.507 119.070 -0.026 0.000 2.319 488 H HA -0.155 4.401 4.556 0.000 0.000 0.299 488 H C 2.414 177.726 175.328 -0.026 0.000 1.092 488 H CA 1.640 57.674 56.048 -0.024 0.000 1.302 488 H CB 0.020 29.770 29.762 -0.019 0.000 1.373 488 H HN 0.228 nan 8.280 nan 0.000 0.497 489 L N 0.135 121.347 121.223 -0.019 0.000 2.042 489 L HA -0.257 4.084 4.340 0.001 0.000 0.210 489 L C 3.012 179.816 176.870 -0.111 0.000 1.076 489 L CA 1.460 56.257 54.840 -0.072 0.000 0.749 489 L CB -0.325 41.730 42.059 -0.007 0.000 0.893 489 L HN 0.333 nan 8.230 nan 0.000 0.432 490 M N -1.081 118.466 119.600 -0.088 0.000 2.156 490 M HA -0.135 4.346 4.480 0.001 0.000 0.264 490 M C 2.541 178.774 176.300 -0.111 0.000 1.067 490 M CA 1.698 56.946 55.300 -0.087 0.000 1.131 490 M CB -0.519 32.036 32.600 -0.075 0.000 1.368 490 M HN 0.291 nan 8.290 nan 0.000 0.416 491 A N 0.546 123.284 122.820 -0.136 0.000 1.902 491 A HA -0.192 4.129 4.320 0.001 0.000 0.217 491 A C 2.197 179.683 177.584 -0.164 0.000 1.181 491 A CA 1.841 53.794 52.037 -0.139 0.000 0.623 491 A CB -0.686 18.237 19.000 -0.128 0.000 0.818 491 A HN 0.426 nan 8.150 nan 0.000 0.443 492 K N -0.356 119.889 120.400 -0.258 0.000 2.103 492 K HA -0.122 4.198 4.320 0.001 0.000 0.207 492 K C 1.915 178.436 176.600 -0.131 0.000 1.048 492 K CA 1.252 57.396 56.287 -0.239 0.000 0.930 492 K CB -0.268 32.025 32.500 -0.346 0.000 0.716 492 K HN 0.406 nan 8.250 nan 0.000 0.444 493 A N -0.291 122.463 122.820 -0.110 0.000 2.167 493 A HA 0.131 4.451 4.320 0.001 0.000 0.214 493 A C 1.317 178.865 177.584 -0.060 0.000 1.151 493 A CA 1.145 53.140 52.037 -0.070 0.000 0.735 493 A CB -0.165 18.801 19.000 -0.058 0.000 0.802 493 A HN 0.559 nan 8.150 nan 0.000 0.467 494 G N -1.611 107.148 108.800 -0.069 0.000 2.168 494 G HA2 -0.146 3.815 3.960 0.001 0.000 0.197 494 G HA3 -0.146 3.815 3.960 0.001 0.000 0.197 494 G C 0.037 174.905 174.900 -0.054 0.000 0.997 494 G CA -0.056 45.011 45.100 -0.055 0.000 0.658 494 G HN 0.325 nan 8.290 nan 0.000 0.513 495 L N 2.322 123.507 121.223 -0.063 0.000 2.456 495 L HA 0.346 4.686 4.340 0.001 0.000 0.272 495 L C 1.688 178.516 176.870 -0.069 0.000 1.189 495 L CA 0.614 55.416 54.840 -0.063 0.000 0.846 495 L CB 0.222 42.238 42.059 -0.072 0.000 1.111 495 L HN 0.471 nan 8.230 nan 0.000 0.475 496 T N -0.628 113.890 114.554 -0.060 0.000 2.802 496 T HA 0.168 4.519 4.350 0.001 0.000 0.305 496 T C 1.505 176.149 174.700 -0.095 0.000 1.053 496 T CA -0.674 61.391 62.100 -0.060 0.000 1.058 496 T CB 1.014 69.859 68.868 -0.038 0.000 0.988 496 T HN 0.485 nan 8.240 nan 0.000 0.539 497 L N 0.543 121.709 121.223 -0.094 0.000 2.021 497 L HA -0.224 4.116 4.340 0.001 0.000 0.215 497 L C 3.194 179.948 176.870 -0.193 0.000 1.074 497 L CA 2.169 56.912 54.840 -0.161 0.000 0.760 497 L CB -0.641 41.384 42.059 -0.057 0.000 0.889 497 L HN 0.894 nan 8.230 nan 0.000 0.433 498 Q N -0.210 119.559 119.800 -0.052 0.000 2.050 498 Q HA -0.268 4.072 4.340 0.001 0.000 0.202 498 Q C 2.196 178.183 176.000 -0.022 0.000 0.980 498 Q CA 1.773 57.582 55.803 0.010 0.000 0.840 498 Q CB -0.016 28.735 28.738 0.022 0.000 0.898 498 Q HN 0.540 nan 8.270 nan 0.000 0.424 499 Q N -0.300 119.471 119.800 -0.048 0.000 2.226 499 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 499 Q C 2.096 178.054 176.000 -0.071 0.000 0.975 499 Q CA 1.387 57.164 55.803 -0.044 0.000 0.866 499 Q CB 0.052 28.765 28.738 -0.042 0.000 0.915 499 Q HN 0.514 nan 8.270 nan 0.000 0.440 500 Q N -0.504 119.206 119.800 -0.151 0.000 2.046 500 Q HA -0.156 4.184 4.340 0.001 0.000 0.200 500 Q C 1.867 177.779 176.000 -0.146 0.000 0.975 500 Q CA 1.036 56.723 55.803 -0.194 0.000 0.836 500 Q CB 0.007 28.558 28.738 -0.313 0.000 0.896 500 Q HN 0.529 nan 8.270 nan 0.000 0.428 501 H N 0.387 119.455 119.070 -0.003 0.000 2.462 501 H HA -0.033 4.524 4.556 0.001 0.000 0.292 501 H C 1.848 177.175 175.328 -0.001 0.000 1.049 501 H CA 1.013 57.060 56.048 -0.001 0.000 1.334 501 H CB 0.138 29.900 29.762 0.001 0.000 1.404 501 H HN 0.362 nan 8.280 nan 0.000 0.544 502 Q N 0.342 120.196 119.800 0.090 0.000 2.049 502 Q HA -0.075 4.266 4.340 0.001 0.000 0.198 502 Q C 2.476 178.496 176.000 0.033 0.000 0.971 502 Q CA 0.795 56.630 55.803 0.053 0.000 0.833 502 Q CB 0.154 28.910 28.738 0.031 0.000 0.896 502 Q HN 0.280 nan 8.270 nan 0.000 0.434 503 R N 0.476 120.985 120.500 0.014 0.000 2.092 503 R HA -0.142 4.198 4.340 0.001 0.000 0.231 503 R C 2.243 178.549 176.300 0.010 0.000 1.119 503 R CA 0.747 56.849 56.100 0.004 0.000 0.970 503 R CB -0.198 30.093 30.300 -0.015 0.000 0.864 503 R HN 0.200 nan 8.270 nan 0.000 0.440 504 L N 0.884 122.120 121.223 0.022 0.000 2.013 504 L HA -0.141 4.199 4.340 0.001 0.000 0.212 504 L C 2.253 179.144 176.870 0.035 0.000 1.073 504 L CA 2.328 57.187 54.840 0.032 0.000 0.753 504 L CB -0.772 41.328 42.059 0.067 0.000 0.890 504 L HN 0.244 nan 8.230 nan 0.000 0.432 505 A N -1.150 121.697 122.820 0.044 0.000 1.902 505 A HA -0.265 4.055 4.320 0.001 0.000 0.217 505 A C 2.174 179.776 177.584 0.031 0.000 1.181 505 A CA 1.858 53.917 52.037 0.036 0.000 0.623 505 A CB -0.639 18.383 19.000 0.036 0.000 0.818 505 A HN 0.681 nan 8.150 nan 0.000 0.443 506 Q N -0.374 119.443 119.800 0.029 0.000 2.124 506 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 506 Q C 2.061 178.086 176.000 0.043 0.000 0.977 506 Q CA 1.445 57.267 55.803 0.032 0.000 0.850 506 Q CB -0.344 28.410 28.738 0.027 0.000 0.901 506 Q HN 0.679 nan 8.270 nan 0.000 0.429 507 L N 0.087 121.327 121.223 0.029 0.000 2.027 507 L HA -0.179 4.161 4.340 0.001 0.000 0.206 507 L C 2.241 179.139 176.870 0.047 0.000 1.074 507 L CA 0.968 55.824 54.840 0.027 0.000 0.745 507 L CB -0.378 41.673 42.059 -0.013 0.000 0.898 507 L HN 0.263 nan 8.230 nan 0.000 0.433 508 L N -0.622 120.622 121.223 0.035 0.000 2.141 508 L HA -0.196 4.144 4.340 0.001 0.000 0.209 508 L C 2.447 179.344 176.870 0.044 0.000 1.094 508 L CA 0.916 55.777 54.840 0.035 0.000 0.763 508 L CB -0.373 41.702 42.059 0.026 0.000 0.908 508 L HN 0.293 nan 8.230 nan 0.000 0.437 509 L N -0.390 120.860 121.223 0.045 0.000 2.201 509 L HA -0.173 4.168 4.340 0.001 0.000 0.212 509 L C 2.401 179.312 176.870 0.069 0.000 1.105 509 L CA 1.000 55.865 54.840 0.043 0.000 0.775 509 L CB -0.246 41.831 42.059 0.029 0.000 0.913 509 L HN 0.228 nan 8.230 nan 0.000 0.440 510 I N -0.261 120.370 120.570 0.101 0.000 2.454 510 I HA -0.300 3.870 4.170 0.001 0.000 0.254 510 I C 2.246 178.458 176.117 0.159 0.000 1.156 510 I CA 1.059 62.454 61.300 0.158 0.000 1.433 510 I CB -0.152 37.999 38.000 0.252 0.000 1.082 510 I HN 0.247 nan 8.210 nan 0.000 0.432 511 L N -0.467 120.823 121.223 0.112 0.000 2.141 511 L HA -0.171 4.170 4.340 0.001 0.000 0.209 511 L C 2.606 179.512 176.870 0.060 0.000 1.094 511 L CA 0.938 55.825 54.840 0.078 0.000 0.763 511 L CB -0.663 41.425 42.059 0.048 0.000 0.908 511 L HN 0.185 nan 8.230 nan 0.000 0.437 512 S N -1.002 114.736 115.700 0.064 0.000 2.370 512 S HA -0.250 4.221 4.470 0.001 0.000 0.226 512 S C 1.955 176.617 174.600 0.103 0.000 1.033 512 S CA 1.467 59.702 58.200 0.057 0.000 1.011 512 S CB -0.344 62.881 63.200 0.042 0.000 0.852 512 S HN 0.521 nan 8.310 nan 0.000 0.457 513 H N 1.100 120.180 119.070 0.017 0.000 2.423 513 H HA 0.167 4.723 4.556 0.000 0.000 0.297 513 H C 1.777 177.135 175.328 0.049 0.000 1.075 513 H CA 1.264 57.327 56.048 0.025 0.000 1.342 513 H CB -0.287 29.471 29.762 -0.006 0.000 1.395 513 H HN 0.349 nan 8.280 nan 0.000 0.530 514 I N -0.324 120.232 120.570 -0.024 0.000 2.252 514 I HA -0.206 3.964 4.170 0.001 0.000 0.245 514 I C 2.563 178.617 176.117 -0.105 0.000 1.102 514 I CA 1.071 62.310 61.300 -0.102 0.000 1.385 514 I CB -0.196 37.791 38.000 -0.021 0.000 1.064 514 I HN 0.162 nan 8.210 nan 0.000 0.414 515 R N 0.698 121.170 120.500 -0.046 0.000 2.091 515 R HA -0.266 4.074 4.340 0.001 0.000 0.238 515 R C 2.321 178.589 176.300 -0.055 0.000 1.136 515 R CA 1.965 58.035 56.100 -0.049 0.000 0.959 515 R CB -0.844 29.445 30.300 -0.018 0.000 0.856 515 R HN 0.416 nan 8.270 nan 0.000 0.437 516 H N -0.514 118.484 119.070 -0.121 0.000 2.321 516 H HA -0.049 4.508 4.556 0.000 0.000 0.300 516 H C 1.877 177.106 175.328 -0.164 0.000 1.087 516 H CA 2.624 58.602 56.048 -0.116 0.000 1.319 516 H CB -0.102 29.615 29.762 -0.075 0.000 1.379 516 H HN 0.178 nan 8.280 nan 0.000 0.501 517 M N -0.867 118.605 119.600 -0.212 0.000 2.108 517 M HA -0.200 4.280 4.480 0.001 0.000 0.261 517 M C 2.652 178.821 176.300 -0.218 0.000 1.066 517 M CA 1.725 56.877 55.300 -0.248 0.000 1.107 517 M CB -0.312 32.111 32.600 -0.295 0.000 1.356 517 M HN 0.324 nan 8.290 nan 0.000 0.406 518 S N 0.643 116.219 115.700 -0.207 0.000 2.368 518 S HA -0.151 4.319 4.470 0.001 0.000 0.225 518 S C 1.667 176.154 174.600 -0.188 0.000 1.030 518 S CA 1.565 59.636 58.200 -0.215 0.000 0.999 518 S CB -0.277 62.791 63.200 -0.221 0.000 0.844 518 S HN 0.436 nan 8.310 nan 0.000 0.459 519 N N 1.436 120.022 118.700 -0.189 0.000 2.084 519 N HA -0.028 4.712 4.740 0.001 0.000 0.190 519 N C 1.724 177.129 175.510 -0.175 0.000 1.030 519 N CA 1.045 53.990 53.050 -0.176 0.000 0.849 519 N CB -0.359 38.018 38.487 -0.183 0.000 1.012 519 N HN 0.347 nan 8.380 nan 0.000 0.423 520 K N 0.657 120.913 120.400 -0.240 0.000 2.063 520 K HA -0.037 4.283 4.320 0.001 0.000 0.208 520 K C 2.061 178.631 176.600 -0.050 0.000 1.048 520 K CA 1.089 57.279 56.287 -0.162 0.000 0.928 520 K CB -1.063 31.319 32.500 -0.197 0.000 0.713 520 K HN 0.268 nan 8.250 nan 0.000 0.442 521 G N 1.682 110.442 108.800 -0.068 0.000 2.491 521 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 521 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 521 G C 1.555 176.508 174.900 0.088 0.000 1.180 521 G CA 1.035 46.136 45.100 0.003 0.000 0.774 521 G HN 0.122 nan 8.290 nan 0.000 0.562 522 M N 0.456 120.079 119.600 0.037 0.000 2.080 522 M HA -0.048 4.432 4.480 0.001 0.000 0.260 522 M C 2.283 178.667 176.300 0.139 0.000 1.068 522 M CA 1.410 56.786 55.300 0.126 0.000 1.109 522 M CB -1.268 31.351 32.600 0.032 0.000 1.342 522 M HN 0.471 nan 8.290 nan 0.000 0.405 523 E N -0.507 119.704 120.200 0.018 0.000 2.070 523 E HA -0.275 4.075 4.350 0.001 0.000 0.197 523 E C 2.173 178.851 176.600 0.130 0.000 1.004 523 E CA 1.400 57.807 56.400 0.011 0.000 0.805 523 E CB -0.225 29.463 29.700 -0.019 0.000 0.744 523 E HN 0.547 nan 8.360 nan 0.000 0.451 524 H N 0.368 119.476 119.070 0.063 0.000 2.389 524 H HA -0.072 4.484 4.556 0.000 0.000 0.299 524 H C 2.268 177.667 175.328 0.118 0.000 1.081 524 H CA 1.228 57.322 56.048 0.076 0.000 1.345 524 H CB 0.033 29.826 29.762 0.051 0.000 1.393 524 H HN 0.222 nan 8.280 nan 0.000 0.520 525 L N -0.235 121.093 121.223 0.175 0.000 2.046 525 L HA -0.238 4.102 4.340 0.001 0.000 0.208 525 L C 2.447 179.367 176.870 0.083 0.000 1.077 525 L CA 1.383 56.300 54.840 0.128 0.000 0.747 525 L CB -0.688 41.513 42.059 0.236 0.000 0.896 525 L HN 0.291 nan 8.230 nan 0.000 0.432 526 Y N -0.210 120.084 120.300 -0.009 0.000 2.200 526 Y HA -0.256 4.295 4.550 0.001 0.000 0.290 526 Y C 3.057 178.931 175.900 -0.043 0.000 1.137 526 Y CA 1.347 59.441 58.100 -0.009 0.000 1.163 526 Y CB -0.226 38.241 38.460 0.012 0.000 0.988 526 Y HN 0.284 nan 8.280 nan 0.000 0.518 527 S N -0.763 114.987 115.700 0.084 0.000 2.453 527 S HA -0.118 4.352 4.470 0.001 0.000 0.231 527 S C 1.637 176.186 174.600 -0.085 0.000 1.005 527 S CA 0.762 58.960 58.200 -0.003 0.000 0.949 527 S CB -0.202 62.991 63.200 -0.012 0.000 0.774 527 S HN 0.263 nan 8.310 nan 0.000 0.510 528 M N 0.943 120.444 119.600 -0.165 0.000 2.561 528 M HA 0.260 4.740 4.480 0.001 0.000 0.238 528 M C 1.593 177.838 176.300 -0.092 0.000 1.131 528 M CA 0.921 56.117 55.300 -0.174 0.000 1.046 528 M CB -1.292 31.147 32.600 -0.269 0.000 1.532 528 M HN 0.671 nan 8.290 nan 0.000 0.497 529 K N -0.980 119.376 120.400 -0.073 0.000 3.281 529 K HA -0.184 4.137 4.320 0.001 0.000 0.295 529 K C 0.596 177.143 176.600 -0.088 0.000 1.233 529 K CA 1.164 57.408 56.287 -0.070 0.000 0.866 529 K CB -3.431 29.040 32.500 -0.048 0.000 1.265 529 K HN 0.590 nan 8.250 nan 0.000 0.482 530 C N 1.169 120.410 119.300 -0.099 0.000 2.404 530 C HA 0.228 4.688 4.460 0.001 0.000 0.325 530 C C 2.016 176.925 174.990 -0.135 0.000 1.363 530 C CA -0.039 58.931 59.018 -0.081 0.000 1.775 530 C CB -0.927 26.796 27.740 -0.028 0.000 2.254 530 C HN 0.729 nan 8.230 nan 0.000 0.568 531 K N 2.113 122.355 120.400 -0.263 0.000 2.211 531 K HA -0.188 4.132 4.320 0.001 0.000 0.204 531 K C 1.660 178.131 176.600 -0.214 0.000 1.047 531 K CA 1.716 57.740 56.287 -0.439 0.000 0.935 531 K CB -0.250 31.927 32.500 -0.537 0.000 0.728 531 K HN 0.794 nan 8.250 nan 0.000 0.452 532 N N 0.455 119.076 118.700 -0.132 0.000 2.381 532 N HA -0.101 4.639 4.740 0.001 0.000 0.182 532 N C 1.290 176.758 175.510 -0.069 0.000 1.025 532 N CA 0.762 53.761 53.050 -0.085 0.000 0.888 532 N CB -0.107 38.342 38.487 -0.064 0.000 0.965 532 N HN -0.069 nan 8.380 nan 0.000 0.438 533 V N 1.066 120.952 119.914 -0.047 0.000 3.461 533 V HA 0.029 4.149 4.120 0.001 0.000 0.267 533 V C 0.907 176.943 176.094 -0.097 0.000 1.186 533 V CA 0.346 62.625 62.300 -0.036 0.000 1.154 533 V CB -0.339 31.505 31.823 0.035 0.000 0.802 533 V HN 0.105 nan 8.190 nan 0.000 0.474 534 V N 2.300 122.170 119.914 -0.073 0.000 2.555 534 V HA 0.214 4.335 4.120 0.001 0.000 0.286 534 V C -2.044 173.876 176.094 -0.290 0.000 1.044 534 V CA -1.532 60.682 62.300 -0.143 0.000 1.026 534 V CB 0.659 32.551 31.823 0.116 0.000 0.981 534 V HN 0.335 nan 8.190 nan 0.000 0.480 535 P HA 0.131 nan 4.420 nan 0.000 0.266 535 P C -0.036 177.146 177.300 -0.197 0.000 1.215 535 P CA 0.137 62.989 63.100 -0.412 0.000 0.763 535 P CB 0.367 31.705 31.700 -0.604 0.000 0.806 536 S N 2.958 118.603 115.700 -0.092 0.000 2.632 536 S HA 0.111 4.581 4.470 0.001 0.000 0.267 536 S C 1.033 175.666 174.600 0.054 0.000 1.276 536 S CA -0.398 57.811 58.200 0.015 0.000 0.998 536 S CB 0.274 63.493 63.200 0.033 0.000 0.953 536 S HN 0.463 nan 8.310 nan 0.000 0.547 537 Y N 1.291 121.598 120.300 0.012 0.000 2.081 537 Y HA -0.236 4.315 4.550 0.000 0.000 0.280 537 Y C 1.908 177.815 175.900 0.011 0.000 1.163 537 Y CA 2.575 60.689 58.100 0.024 0.000 1.135 537 Y CB -0.526 37.961 38.460 0.046 0.000 0.970 537 Y HN 0.752 nan 8.280 nan 0.000 0.498 538 D N 0.020 120.540 120.400 0.200 0.000 2.117 538 D HA -0.173 4.467 4.640 0.001 0.000 0.198 538 D C 2.207 178.497 176.300 -0.018 0.000 0.982 538 D CA 1.408 55.465 54.000 0.096 0.000 0.828 538 D CB -0.515 40.365 40.800 0.133 0.000 0.967 538 D HN 0.406 nan 8.370 nan 0.000 0.464 539 L N 1.102 122.312 121.223 -0.022 0.000 2.013 539 L HA -0.173 4.167 4.340 0.001 0.000 0.212 539 L C 2.240 179.062 176.870 -0.079 0.000 1.073 539 L CA 1.509 56.318 54.840 -0.051 0.000 0.753 539 L CB -0.727 41.292 42.059 -0.067 0.000 0.890 539 L HN 0.001 nan 8.230 nan 0.000 0.432 540 L N -1.382 119.774 121.223 -0.111 0.000 2.083 540 L HA -0.202 4.138 4.340 0.001 0.000 0.209 540 L C 2.469 179.255 176.870 -0.140 0.000 1.083 540 L CA 0.969 55.736 54.840 -0.122 0.000 0.752 540 L CB -0.644 41.334 42.059 -0.136 0.000 0.899 540 L HN 0.376 nan 8.230 nan 0.000 0.433 541 L N 0.342 121.435 121.223 -0.216 0.000 2.083 541 L HA -0.210 4.130 4.340 0.001 0.000 0.209 541 L C 2.609 179.427 176.870 -0.087 0.000 1.083 541 L CA 1.803 56.526 54.840 -0.195 0.000 0.752 541 L CB -0.602 41.312 42.059 -0.242 0.000 0.899 541 L HN 0.394 nan 8.230 nan 0.000 0.433 542 E N -1.298 118.865 120.200 -0.062 0.000 2.107 542 E HA -0.229 4.122 4.350 0.001 0.000 0.191 542 E C 2.100 178.682 176.600 -0.029 0.000 0.982 542 E CA 1.327 57.707 56.400 -0.034 0.000 0.809 542 E CB -0.544 29.142 29.700 -0.023 0.000 0.756 542 E HN 0.539 nan 8.360 nan 0.000 0.459 543 M N 0.784 120.363 119.600 -0.036 0.000 2.132 543 M HA -0.088 4.392 4.480 0.001 0.000 0.263 543 M C 2.409 178.703 176.300 -0.010 0.000 1.065 543 M CA 1.303 56.588 55.300 -0.024 0.000 1.122 543 M CB -0.273 32.310 32.600 -0.027 0.000 1.365 543 M HN 0.098 nan 8.290 nan 0.000 0.411 544 L N 0.027 121.244 121.223 -0.010 0.000 2.017 544 L HA -0.232 4.108 4.340 0.001 0.000 0.208 544 L C 1.878 178.750 176.870 0.004 0.000 1.073 544 L CA 1.060 55.906 54.840 0.011 0.000 0.745 544 L CB -0.686 41.379 42.059 0.009 0.000 0.894 544 L HN 0.253 nan 8.230 nan 0.000 0.432 545 D N 0.468 120.862 120.400 -0.011 0.000 2.309 545 D HA -0.046 4.595 4.640 0.001 0.000 0.212 545 D C 1.179 177.477 176.300 -0.004 0.000 0.968 545 D CA 0.829 54.824 54.000 -0.008 0.000 0.882 545 D CB -0.221 40.572 40.800 -0.012 0.000 0.918 545 D HN 0.325 nan 8.370 nan 0.000 0.503 546 A N 0.000 122.818 122.820 -0.004 0.000 2.254 546 A HA 0.000 4.320 4.320 0.001 0.000 0.244 546 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 546 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486